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Research
My research is to understand
fundamental properties of complex materials using modern theoretical
methods such as density-functional theory, Monte-Carlo simulation, and (quantum
mechanical) molecular dynamics. I am currently a postdoctoral scholar in
the group of Prof. Chris Van de Walle at the University of
California-Santa Barbara (UCSB). My Ph.D. studies (in
Physics) were with Prof. S.
D. Mahanti at Michigan State University (MSU).
Current/recent research projects: (1) Kinetics of hydrogen storage
materials. (2) Charge ordering and self-assembled nanostructures in a
Coulomb lattice gas. (3) Atomic and electronic structures of ternary and
quaternary semiconductors. (4) Theory of defects in narrow band-gap
semiconductors. (5) Clustering and nanostructure formation in bulk
thermoelectric materials.
Publications
In
Journals
1. K. Hoang, S. D. Mahanti, and M.
G. Kanatzidis, "Impurity clustering and impurity-induced bands in
PbTe-, SnTe-, and GeTe-based bulk thermoelectrics," submitted (2009). arXiv
2. K. Hoang and C. G. Van de Walle,
“Hydrogen-related defects and the role of metal additives in the kinetics
of complex hydrides: A first-principles study,” Physical Review B 80 (2009), in press.
3. G. B. Wilson-Short, A. Janotti,
K. Hoang, A. Peles, and C. G. Van de Walle, “Formation and migration of
native defects in NaAlH4,” Physical Review B 80 (2009), in press.
4. K. Hoang, A. Tomic, S. D.
Mahanti, T. Kyratsi, D.-Y. Chung, S. H. Tessmer, and M. G. Kanatzidis,
“Role of K/Bi disorder in the electronic structure of β-K2Bi8Se13,”
Physical Review
B 80, 125112 (2009).
[8 pages] PDF
5. K. Hoang and S. D. Mahanti,
“Electronic structure of Ga-, In-, and Tl-doped
PbTe: A supercell study of the impurity bands,” Physical Review B 78, 085111 (2008).
[8 pages] PDF
6. K. Hoang and S. D. Mahanti, “Atomic
and electronic structures of thallium-based III-V-VI2 ternary
chalcogenides: Ab initio
calculations,” Physical
Review B 77, 205107 (2008).
[7 pages] PDF
7. L.-H. Ye, K. Hoang, A. J.
Freeman, S. D. Mahanti, J. He, T. M. Tritt, and M. G. Kanatzidis, “First-principles
study of the electronic, optical and lattice vibrational properties of
AgSbTe2,” Physical Review B 77, 245203 (2008).
[6 pages] PDF
8. M.-K. Han, K. Hoang, H. Kong, P.
Pcionek, C. Uher, K. M. Paraskevopoulos, S. D. Mahanti, and M. G.
Kanatzidis, “Substitution of Bi for Sb and its role in the thermoelectric
properties and nanostructuring in Ag1-xPb18MTe20
(M=Bi, Sb),” Chemistry of Materials 20, 3512 (2008).
[9 pages] PDF
9. K. Hoang, S. D. Mahanti, J. R.
Salvador, and M. G. Kanatzidis, “Atomic
ordering and gap formation in Ag-Sb-based ternary chalcogenides,” Physical Review
Letters 99, 156403 (2007).
[4 pages] PDF
10. K. Hoang, S. D. Mahanti, and P.
Jena, “Theoretical study of
deep-defect states in bulk PbTe and in thin films,” Physical Review
B 76, 115432 (2007).
[18 pages] PDF
11. S. D. Mahanti, K. Hoang, and S.
Ahmad, “Deep defect states in narrow band-gap semiconductors,” Physica B 401-402C, 291 (2007). [5 pages] PDF
12. J. R. Salvador, K. Hoang, S. D.
Mahanti, and M. G. Kanatzidis, “REAu2In4
(RE = La, Ce, Pr, and Nd): Polyindides from liquid Indium,” Inorganic Chemistry 46, 6933 (2007). [9 pages] PDF
13. S. Ahmad, S. D. Mahanti, K. Hoang,
and M. G. Kanatzidis, “Ab initio studies of the electronic structure of defects in PbTe,” Physical Review
B 74, 155205 (2006). [13 pages] PDF
14. S. Ahmad, K. Hoang, and S. D.
Mahanti, “Ab initio study
of deep defect states in narrow band-gap semiconductors: Group III
impurities in PbTe,” Physical Review Letters 96,
056403 (2006). [4 pages] PDF
15. K. Hoang, K. Desai, and S. D.
Mahanti, “Charge ordering and
self-assembled nanostructures in a fcc Coulomb
lattice gas,” Physical Review B 72,
064102 (2005); selected for the Virtual Journal
of Nanoscale Science and Technology 12 (August
15, 2005). [5 pages] PDF
In
Proceedings
1. S. D. Mahanti, K. Hoang, and S.
Ahmad, “Atomic ordering, electronic structure, and transport properties of
LAST-m systems,” in Thermoelectric Power Generation, edited by T.P.
Hogan, J. Yang, R. Funahashi, and T. Tritt (Mater. Res. Soc. Symp. Proc. 1044,
Warrendale, PA, 2007), 1044-U04-06 (invited).
2. K. Hoang and S. D. Mahanti,
“Defect clustering and nanostructure formation in PbTe-based bulk thermoelectrics,”
in Thermoelectric Power Generation, edited by T.P. Hogan, J. Yang,
R. Funahashi, and T. Tritt (Mater. Res. Soc. Symp. Proc. 1044, Warrendale, PA,
2007), 1044-U02-08.
3. K. Hoang, S. D.
Mahanti, J. Androulakis, and M. G. Kanatzidis, “Electronic structure of AgPbmSbTem+2
compounds – Implications on thermoelectric properties,” in Materials
and Technologies for Direct Thermal-to-Electric Energy Conversion, edited
by J. Yang, T.P. Hogan, R. Runahashi, and G.S. Nolas (Mater. Res. Soc.
Symp. Proc. 886, Warrendale,
PA, 2006), 0886-F05-06.
4. H. Khang, S. D. Mahanti, B. K. Rao,
and P. Jena, “Magnetic and thermal
properties of interacting (MnxN) clusters,” in Clusters
and Nano-Assemblies: Physical and Biological Systems, edited by P.
Jena, S. N. Khanna, and B. K. Rao, World Scientific, Singapore,
2005), p. 231.
Others
Ph.D. Thesis: “Atomic
and electronic structures of novel ternary and quaternary narrow band-gap
semiconductors” (200 pages).
B.Sc. Thesis [in Vietnamese]: “Độ
tái chuẩn hóa khe dải trong giếng lượng tử
trong gần đúng lưỡng cực plasmon” (Double
plasmon-pole approximation for semiconductor quantum wells at finite
temperatures). PDF
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